# Identification of two terpenoids from Withania coagulans with predicted multitarget binding affinity: An in vitro and in silico study

## TL;DR

This study identifies two terpenoids in Withania coagulans that show potential as multitarget natural compounds with antibacterial, antidiabetic, and antioxidant properties.

## Contribution

The study reports the discovery of two terpenoids with predicted multi-target binding affinities through in vitro and in silico methods.

## Key findings

- The extract showed antibacterial activity against Salmonella Typhi and Escherichia coli with inhibition zones of 15–25 mm.
- Caryophyllene oxide and 2,2-dimethyl-3-(…)-oxirane were identified as promising multitarget terpenoids with strong predicted binding affinities.
- The extract demonstrated significant antioxidant activity, with radical scavenging increasing from 27.5% to 57.3% as concentration increased.

## Abstract

Withania coagulans (Dunal) Stocks, a medicinal plant of the Solanaceae family, has long been recognized in traditional medicine for its antidiabetic, antimicrobial, and antioxidant activities. In the present study, gas chromatography–mass spectrometry (GC–MS) analysis of the aqueous stem extract of W. coagulans revealed a diverse phytochemical profile, comprising phenolics, terpenoids, and fatty acids. The extract was subsequently assessed for its biological potential using in vitro assays. It exhibited notable antibacterial activity against Salmonella Typhi and Escherichia coli, producing inhibition zones between 15 and 25 mm, comparable to that of standard antibiotics, underscoring its potential as a natural antibacterial agent. The antidiabetic potential of the extract was established by starch hydrolysis and α-amylase inhibition, where the extract achieved 58.33% and 75.8% inhibition, respectively. Antioxidant activity was demonstrated in the DPPH assay, showing a progressive increase in radical scavenging from 27.5% at 100 µg/mL to 57.3% at 500 µg/mL concentration. In silico docking, ADMET analysis, and molecular dynamics simulations identified caryophyllene oxide and 2,2-dimethyl-3-(…)-oxirane as promising lead terpenoids, exhibiting strong predicted binding affinities across antibacterial, antidiabetic, and antioxidant targets. These findings provide scientific support for the ethnopharmacological use of W. coagulans and suggest its potential compounds with predicted multi-target binding affinities.